<div dir="ltr">Hi Sikander,<div><br></div><div style> Try to accept the case.struct suggested by sgroup and see what happens.</div><div style> Other option is to use "x patchsymm" and use the case.struct generated.</div>
<div style> You have a problem with the symmetry operations. Have you edited the case.struct keeping the previous symmetry operations ?</div><div style> All the best,</div><div style> Luis </div></div>
<div class="gmail_extra"><br><br><div class="gmail_quote">2014-05-30 10:08 GMT-03:00 sikandar azam <span dir="ltr"><<a href="mailto:sikandar_hu@yahoo.com" target="_blank">sikandar_hu@yahoo.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="color:#000;background-color:#fff;font-family:Courier New,courier,monaco,monospace,sans-serif;font-size:14pt"><div>Dear All</div><div>I am doing the initialization but getting this problem, </div><div> check in dddd.outputsgroup for proper symmetry, compare</div>
<div> with your struct file and later with dddd.outputs</div><div> sgroup has also produced a new struct file based on your old one.</div><div> If you see warnings above, consider to use the newly generated</div>
<div> struct file, which you can view (edit) now.</div><div>-----> continue with symmetry (old case.struct) or use/edit dddd.struct_sgroup ? (c/e)</div><div>c</div><div>> symmetry (15:05:32) 0.000u 0.008s 0:00.02 0.0% 0+0k 256+64io 1pf+0w</div>
<div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: 4 ISYM: 2 NSYM 4</div>
<div> ERROR: Check your struct file with x sgroup</div><div> ---------- ERROR ------------------</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 2 )*(number of
pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: 4 ISYM: 2 NSYM 4</div><div> ERROR: Check your struct file with x sgroup</div>
<div> ---------- ERROR ------------------</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div>
<div> ERROR: MULT: 4 ISYM: 2 NSYM 4</div><div> ERROR: Check
your struct file with x sgroup</div><div> ---------- ERROR ------------------</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations)</div>
<div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: 4 ISYM: 2 NSYM 4</div><div> ERROR: Check your struct file with x sgroup</div><div> ---------- ERROR ------------------</div>
<div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: 4 ISYM: 2 NSYM 4</div>
<div> ERROR: Check your struct file with x sgroup</div><div> ---------- ERROR ------------------</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 6 )*(number of pointgroup-operations)</div>
<div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: 4 ISYM: 2 NSYM 4</div><div> ERROR: Check your struct file with
x sgroup</div><div> ---------- ERROR ------------------</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 7 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div>
<div> ERROR: MULT: 4 ISYM: 2 NSYM 4</div><div> ERROR: Check your struct file with x sgroup</div><div> ---------- ERROR ------------------</div><div><br></div><div style="color:rgb(0,0,0);font-size:19.09090805053711px;font-family:'Courier New',courier,monaco,monospace,sans-serif;font-style:normal;background-color:transparent">
Please help
me.</div><div style="color:rgb(0,0,0);font-size:19.09090805053711px;font-family:'Courier New',courier,monaco,monospace,sans-serif;font-style:normal;background-color:transparent">with regards</div><div style="color:rgb(0,0,0);font-size:19.09090805053711px;font-family:'Courier New',courier,monaco,monospace,sans-serif;font-style:normal;background-color:transparent">
sikander</div><div><br></div><div><br></div></div></div><br>_______________________________________________<br>
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